GENERAL INFO

Title: SM15iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88087
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H8N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -570.550543598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 -11.1006 1.1919 11.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1307 -98.9889 -74.8599 11.5111 -0.8471 2.5044

JOB |

Energies

Energy Value Units
SCF Done: -570.550543598 Eh
Zero-point correction 0.161652 Eh
Thermal correction to Energy 0.171481 Eh
Thermal correction to Enthalpy 0.172425 Eh
Thermal correction to Gibbs Free Energy 0.125408 Eh
Sum of electronic and zero-point Energies -570.388892 Eh
Sum of electronic and thermal Energies -570.379063 Eh
Sum of electronic and thermal Enthalpies -570.378119 Eh
Sum of electronic and thermal Free Energies -570.425135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3231 -11.1006 1.1919 11.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1307 -98.9889 -74.8599 11.5111 -0.8471 2.5044

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